GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3nhcho ch3nhcho-br_6311+Gd_ch2cl2-1sp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33107
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H5BrNO
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -222.622667907 Eh
Zero-point correction 0.074326 Eh
Thermal correction to Energy 0.081924 Eh
Thermal correction to Enthalpy 0.082868 Eh
Thermal correction to Gibbs Free Energy 0.037517 Eh
Sum of electronic and zero-point Energies -222.548342 Eh
Sum of electronic and thermal Energies -222.540744 Eh
Sum of electronic and thermal Enthalpies -222.539800 Eh
Sum of electronic and thermal Free Energies -222.585151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6354 -5.6529 -0.0078 12.0444

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5874 -47.1656 -46.7361 16.5318 0.0823 0.0048

Report data Creative Commons License
This HTML file Creative Commons License